Atoms: Y₂Se₆

Structure info
Layer group	p4/nmm
Layer group number	64
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-1.217
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.920	0.000	0.000	Yes
2	-0.000	3.920	0.000	Yes
3	-0.000	-0.000	39.125	No

Lengths [Å]	3.920	3.920	39.125
Angles [°]	90.000	90.000	90.000

Convex hull

Y2Se6 (2YSe3-1)
Heat of formation [eV/atom]	-1.22
Energy above convex hull [eV/atom]	0.00

Monolayers from C2DB
Y2Se6, (2YSe3-1)	-1.22 eV/atom
SeY, (1SeY-1)	-1.08 eV/atom
YSe2, (1YSe2-1)	-0.92 eV/atom
Se2, (2Se-1)	0.21 eV/atom
Se2, (2Se-2)	0.29 eV/atom

Bulk crystals from OQMD123
SeY	-1.79 eV/atom
Se3	0.00 eV/atom
Y2	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	156.89	77.15	0.00
yy	77.15	156.89	0.00
xy	0.00	0.00	69.66

Stiffness tensor eigenvalues
Eigenvalue 0	69.66 N/m
Eigenvalue 1	79.73 N/m
Eigenvalue 2	234.04 N/m

Phonons

Property	Value
Minimum eigenvalue of Hessian [eV/Ų]	-0.00

Electronic band structure and density of states

Fermi surface

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	51.966
Static interband polarizability at (y) [Å]	51.966
Static interband polarizability at (z) [Å]	0.849

Bader-charge analysis

#	Chemical symbol	Charges [|e|]
0	Y	1.79
1	Y	1.79
2	Se	-0.30
3	Se	-0.30
4	Se	-0.30
5	Se	-0.30
6	Se	-1.19
7	Se	-1.19

Miscellaneous

Miscellaneous details
Unique ID	2YSe3-1
Number of atoms	8
Number of species	2
Formula	Y2Se6
Reduced formula	YSe3
Stoichiometry	AB3
Unit cell area [Å2]	15.368
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3/YSe3/Y2Se6-b507dbc56c8a
Magnetic state	NM
Spin axis	z
Old uid	Y2Se6-2ea07720d307
Inversion symmetry	Yes
Layer group	p4/nmm
Layer group number	64

Miscellaneous details
Structure origin	Lyngby22_LDP
Band gap [eV]	0.000
gap_dir	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	3.782
Fermi level [eV]	-1.619
minhessianeig	-0.000
Dynamically stable	Yes
Static interband polarizability at (x) [Å]	51.966
Static interband polarizability at (y) [Å]	51.966
Static interband polarizability at (z) [Å]	0.849
Energy [eV]	-40.015
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-1.217